(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid

C11H17NO8 — CID 11460505

IUPAC(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
SMILESN[C@@H](C[C@]1(C(=O)O)C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)O
InChIInChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1
InChIKeyNRTJEXLNSCGBJU-FQYLSUDWSA-N
MW291.26 g/mol
LogP-2.48
Rot. Bonds4

About (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid

(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid (PubChem CID 11460505) has the molecular formula C11H17NO8 and a molecular weight of 291.26 g/mol. Its IUPAC name is (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
PubChem CID11460505
Molecular FormulaC11H17NO8
Molecular Weight291.26 g/mol
Exact Mass291.10
IUPAC Name(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid
SMILESN[C@@H](C[C@]1(C(=O)O)C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)O
InChIInChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1
InChIKeyNRTJEXLNSCGBJU-FQYLSUDWSA-N
XLogP-2.48
TPSA159.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-2.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
The IUPAC name of (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid (CID 11460505) is (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid.
What is the SMILES notation for (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
The canonical SMILES for (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid is N[C@@H](C[C@]1(C(=O)O)C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)O.
What is the InChIKey of (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
The InChIKey is NRTJEXLNSCGBJU-FQYLSUDWSA-N. The full InChI is InChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1.
What are the key properties of (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid?
(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid has a molecular weight of 291.26 g/mol, XLogP of -2.48, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid is sourced from PubChem (CID 11460505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).